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	hartrees
Energy at 0K	-271.092767
Energy at 298.15K	-271.103573
HF Energy	-270.087699
Nuclear repulsion energy	239.531084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3003	20.83
2	A	3138	2994	27.43
3	A	3133	2989	38.59
4	A	3122	2979	37.02
5	A	3077	2936	22.91
6	A	3063	2923	13.57
7	A	3051	2911	21.00
8	A	3038	2899	33.06
9	A	3017	2878	17.99
10	A	2917	2783	116.94
11	A	1818	1734	139.82
12	A	1532	1462	2.19
13	A	1525	1455	8.39
14	A	1519	1449	5.60
15	A	1517	1447	7.04
16	A	1506	1437	0.46
17	A	1455	1388	7.71
18	A	1442	1376	2.72
19	A	1431	1366	3.43
20	A	1405	1340	2.30
21	A	1388	1324	2.54
22	A	1330	1269	1.36
23	A	1297	1237	0.30
24	A	1217	1161	1.37
25	A	1189	1134	4.03
26	A	1137	1084	2.46
27	A	1067	1018	0.20
28	A	1034	987	9.37
29	A	989	944	4.18
30	A	951	907	3.53
31	A	926	883	11.96
32	A	805	768	6.40
33	A	790	754	1.95
34	A	666	635	8.75
35	A	410	391	0.66
36	A	390	372	0.52
37	A	303	289	4.40
38	A	258	246	0.82
39	A	238	227	2.64
40	A	206	196	0.29
41	A	90	86	2.77
42	A	74	70	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	-0.695	0.216
C2	-0.085	0.071	0.412
C3	1.051	-0.700	-0.290
C4	2.448	-0.138	-0.004
C5	-0.220	1.524	-0.045
O6	-2.393	-0.237	-0.269
H7	-1.348	-1.757	0.550
H8	0.116	0.040	1.497
H9	1.016	-1.751	0.029
H10	0.863	-0.694	-1.374
H11	3.219	-0.767	-0.463
H12	2.563	0.876	-0.403
H13	2.636	-0.102	1.077
H14	-0.366	1.569	-1.131
H15	-1.087	1.998	0.424
H16	0.673	2.103	0.211

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5214	2.4874	3.8790	2.5197	1.2088	1.1139	2.1056	2.6293	2.7530	4.6537	4.2936	4.1543	2.8238	2.7168	3.4731
C2	1.5214		1.5424	2.5754	1.5291	2.4262	2.2261	1.1035	2.1637	2.1621	3.5192	2.8853	2.8065	2.1685	2.1715	2.1778
C3	2.4874	1.5424		1.5330	2.5733	3.4751	2.7523	2.1480	1.0995	1.0997	2.1758	2.1871	2.1768	2.8039	3.5157	2.8725
C4	3.8790	2.5754	1.5330		3.1431	4.8493	4.1635	2.7785	2.1580	2.1671	1.0959	1.0951	1.0973	3.4784	4.1522	2.8662
C5	2.5197	1.5291	2.5733	3.1431		2.8065	3.5201	2.1669	3.5018	2.8030	4.1529	2.8797	3.4727	1.0962	1.0943	1.0946
O6	1.2088	2.4262	3.4751	4.8493	2.8065		2.0179	3.0807	3.7421	3.4691	5.6403	5.0816	5.2078	2.8485	2.6793	3.8871
H7	1.1139	2.2261	2.7523	4.1635	3.5201	2.0179		2.5034	2.4201	3.1174	4.7811	4.8097	4.3458	3.8531	3.7655	4.3699
H8	2.1056	1.1035	2.1480	2.7785	2.1669	3.0807	2.5034		2.4840	3.0554	3.7572	3.2086	2.5585	3.0783	2.5365	2.4941
H9	2.6293	2.1637	1.0995	2.1580	3.5018	3.7421	2.4201	2.4840		1.7637	2.4628	3.0797	2.5382	3.7788	4.3169	3.8740
H10	2.7530	2.1621	1.0997	2.1671	2.8030	3.4691	3.1174	3.0554	1.7637		2.5265	2.5092	3.0816	2.5863	3.7791	3.2202
H11	4.6537	3.5192	2.1758	1.0959	4.1529	5.6403	4.7811	3.7572	2.4628	2.5265		1.7698	1.7752	4.3304	5.1936	3.8949
H12	4.2936	2.8853	2.1871	1.0951	2.8797	5.0816	4.8097	3.2086	3.0797	2.5092	1.7698		1.7748	3.0969	3.9076	2.3355
H13	4.1543	2.8065	2.1768	1.0973	3.4727	5.2078	4.3458	2.5585	2.5382	3.0816	1.7752	1.7748		4.0838	4.3244	3.0764
H14	2.8238	2.1685	2.8039	3.4784	1.0962	2.8485	3.8531	3.0783	3.7788	2.5863	4.3304	3.0969	4.0838		1.7671	1.7796
H15	2.7168	2.1715	3.5157	4.1522	1.0943	2.6793	3.7655	2.5365	4.3169	3.7791	5.1936	3.9076	4.3244	1.7671		1.7767
H16	3.4731	2.1778	2.8725	2.8662	1.0946	3.8871	4.3699	2.4941	3.8740	3.2202	3.8949	2.3355	3.0764	1.7796	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.560	C1	C2	C5	111.382
C1	C2	H8	105.568	C2	C1	O6	125.019
C2	C1	H7	114.398	C2	C3	C4	113.738
C2	C3	H9	108.814	C2	C3	H10	108.680
C2	C5	H14	110.284	C2	C5	H15	110.634
C2	C5	H16	111.119	C3	C2	C5	113.812
C3	C2	H8	107.382	C3	C4	H11	110.618
C3	C4	H12	111.568	C3	C4	H13	110.607
C4	C3	H9	109.012	C4	C3	H10	109.710
C5	C2	H8	109.736	O6	C1	H7	120.580
H9	C3	H10	106.642	H11	C4	H12	107.751
H11	C4	H13	108.068	H12	C4	H13	108.099
H14	C5	H15	107.544	H14	C5	H16	108.640
H15	C5	H16	108.516

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: QCISD/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)